2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid

C34H34FN5O7S — CID 135415309

IUPAC2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c(F)c1
InChIInChI=1S/C34H34FN5O7S/c1-5-15-40(19-23-17-27-30(16-21(23)3)36-22(4)37-33(27)43)24-11-14-26(28(35)18-24)32(42)38-29(34(44)45)7-6-8-31(41)39-48(46,47)25-12-9-20(2)10-13-25/h1,9-14,16-18,29H,6-8,15,19H2,2-4H3,(H,38,42)(H,39,41)(H,44,45)(H,36,37,43)
InChIKeyJWZCURWHOATNAI-UHFFFAOYSA-N
MW675.74 g/mol
LogP3.49
Rot. Bonds13

About 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid

2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid (PubChem CID 135415309) has the molecular formula C34H34FN5O7S and a molecular weight of 675.74 g/mol. Its IUPAC name is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid
PubChem CID135415309
Molecular FormulaC34H34FN5O7S
Molecular Weight675.74 g/mol
Exact Mass675.22
IUPAC Name2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c(F)c1
InChIInChI=1S/C34H34FN5O7S/c1-5-15-40(19-23-17-27-30(16-21(23)3)36-22(4)37-33(27)43)24-11-14-26(28(35)18-24)32(42)38-29(34(44)45)7-6-8-31(41)39-48(46,47)25-12-9-20(2)10-13-25/h1,9-14,16-18,29H,6-8,15,19H2,2-4H3,(H,38,42)(H,39,41)(H,44,45)(H,36,37,43)
InChIKeyJWZCURWHOATNAI-UHFFFAOYSA-N
XLogP3.49
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.74
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid?
The IUPAC name of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid (CID 135415309) is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid.
What is the SMILES notation for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid?
The canonical SMILES for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c(F)c1.
What is the InChIKey of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid?
The InChIKey is JWZCURWHOATNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O7S/c1-5-15-40(19-23-17-27-30(16-21(23)3)36-22(4)37-33(27)43)24-11-14-26(28(35)18-24)32(42)38-29(34(44)45)7-6-8-31(41)39-48(46,47)25-12-9-20(2)10-13-25/h1,9-14,16-18,29H,6-8,15,19H2,2-4H3,(H,38,42)(H,39,41)(H,44,45)(H,36,37,43).
What are the key properties of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid?
2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid has a molecular weight of 675.74 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-6-oxohexanoic acid is sourced from PubChem (CID 135415309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).